EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00952338

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00952338


InChI Key	QEUNCPMKPOJTAW-OJICRYGUSA-N
Smiles	O=C(C)C1(O)C(OC(CO)C1(O)C(=O)C)N2C=NC=3C(=NC=NC32)N
InChI	InChI=1/C14H17N5O6/c1-6(21)13(23)8(3-20)25-12(14(13,24)7(2)22)19-5-18-9-10(15)16-4-17-11(9)19/h4-5,8,12,20,23-24H,3H2,1-2H3,(H2,15,16,17)

InChI Key

QEUNCPMKPOJTAW-OJICRYGUSA-N

Smiles

O=C(C)C1(O)C(OC(CO)C1(O)C(=O)C)N2C=NC=3C(=NC=NC32)N

InChI

InChI=1/C14H17N5O6/c1-6(21)13(23)8(3-20)25-12(14(13,24)7(2)22)19-5-18-9-10(15)16-4-17-11(9)19/h4-5,8,12,20,23-24H,3H2,1-2H3,(H2,15,16,17)

Property Name	Value
Molecular Formula	C14H17N5O6
Molecular Weight	351.12
AlogP	-2.06
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	173.68
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H17N5O6

Molecular Weight

351.12

AlogP

-2.06

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

173.68

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	29886-19-9
NORMAN SUSDAT
PubChem	21120167

Resources

Reference

CAS NUMBER

29886-19-9

NORMAN SUSDAT

PubChem

21120167

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2',3'-DIACETYLADENOSINE

Structure

Physicochemical Descriptors

Cross References